5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

C21H24N2O3S — CID 135809910

IUPAC5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCCOc1ccc(C/N=C2\NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)cc1
InChIInChI=1S/C21H24N2O3S/c1-5-26-19-10-7-17(8-11-19)13-22-21-16(4)20(27(24,25)23-21)18-9-6-14(2)15(3)12-18/h6-12H,5,13H2,1-4H3,(H,22,23)
InChIKeyOJAXBLCIRKWRGB-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.96
Rot. Bonds5

About 5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (PubChem CID 135809910) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
PubChem CID135809910
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCCOc1ccc(C/N=C2\NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)cc1
InChIInChI=1S/C21H24N2O3S/c1-5-26-19-10-7-17(8-11-19)13-22-21-16(4)20(27(24,25)23-21)18-9-6-14(2)15(3)12-18/h6-12H,5,13H2,1-4H3,(H,22,23)
InChIKeyOJAXBLCIRKWRGB-UHFFFAOYSA-N
XLogP3.96
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135809868
2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide
CID 135706509
5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135809878
5-(4-fluorophenyl)-4-methyl-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazol-3-imine
CID 135735929
N-[(4-butoxyphenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]acetamide
CID 135706478
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 4002543
1-[4-(4-ethoxyphenyl)-2-methylphenyl]ethanone
CID 20716256
5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 3942055
5-(3,4-dimethylphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 160540160
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
6-(4-ethoxyphenyl)-1,3-dimethylpyridin-2-one
CID 149000384
2-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-N-methylethanamine
CID 62553312

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (CID 135809910) is 5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is CCOc1ccc(C/N=C2\NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)cc1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The InChIKey is OJAXBLCIRKWRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-26-19-10-7-17(8-11-19)13-22-21-16(4)20(27(24,25)23-21)18-9-6-14(2)15(3)12-18/h6-12H,5,13H2,1-4H3,(H,22,23).
What are the key properties of 5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine has a molecular weight of 384.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is sourced from PubChem (CID 135809910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).